N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide

C20H25N3O3S2 — CID 100735961

IUPACN,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
SMILESCC[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O3S2/c1-5-18(14-8-12-17(13-9-14)28(4,25)26)22-20(27)21-16-10-6-15(7-11-16)19(24)23(2)3/h6-13,18H,5H2,1-4H3,(H2,21,22,27)/t18-/m1/s1
InChIKeyRLHUDWXXHDKCTF-GOSISDBHSA-N
MW419.57 g/mol
LogP3.23
Rot. Bonds6

About N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide

N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide (PubChem CID 100735961) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
PubChem CID100735961
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC NameN,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
SMILESCC[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O3S2/c1-5-18(14-8-12-17(13-9-14)28(4,25)26)22-20(27)21-16-10-6-15(7-11-16)19(24)23(2)3/h6-13,18H,5H2,1-4H3,(H2,21,22,27)/t18-/m1/s1
InChIKeyRLHUDWXXHDKCTF-GOSISDBHSA-N
XLogP3.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 133216709
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216677
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100735434
1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216656
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642
N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
CID 100655139
N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
CID 133215308
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide
CID 100610412
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
1-[1-(4-methylsulfonylphenyl)propyl]-3-phenylurea
CID 50944728
1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100736006

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide (CID 100735961) is N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide is CC[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide?
The InChIKey is RLHUDWXXHDKCTF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-5-18(14-8-12-17(13-9-14)28(4,25)26)22-20(27)21-16-10-6-15(7-11-16)19(24)23(2)3/h6-13,18H,5H2,1-4H3,(H2,21,22,27)/t18-/m1/s1.
What are the key properties of N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide?
N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide has a molecular weight of 419.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide is sourced from PubChem (CID 100735961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).